HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P1 (1) | 6.935 | 8.438 | 16.696 | 79.83 | 89.85 | 80.49 | - | - | Download CIF |
| MACE | P1 (1) | 6.936 | 8.309 | 16.494 | 100.30 | 90.29 | 99.09 | -628.584 eV | 4.12% | Download CIF |
| MACE-OFF | P1 (1) | 6.922 | 8.373 | 16.566 | 100.14 | 90.13 | 99.34 | -75438.635 kJ/mol | 3.94% | Download CIF |
| UMA Best | P1 (1) | 6.940 | 8.445 | 16.709 | 79.82 | 89.86 | 80.48 | -625.695 eV | 0.04% | Download CIF |
| GAFF+MACE | P1 (1) | 7.502 | 7.916 | 15.539 | 95.87 | 92.89 | 98.82 | -628.450 eV | 7.01% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 7.181 | 8.111 | 16.306 | 99.07 | 92.02 | 98.22 | -75438.660 kJ/mol | 5.25% | Download CIF |
| GAFF+UMA | P1 (1) | 7.632 | 8.168 | 15.717 | 97.51 | 91.21 | 97.78 | -625.433 eV | 6.55% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.